N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide

C19H19ClN2O4S — CID 9428863

IUPACN'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
SMILESCCc1sc(C(=O)NNC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc1C
InChIInChI=1S/C19H19ClN2O4S/c1-3-15-11(2)8-16(27-15)19(24)22-21-17(23)5-4-12-9-13(20)18-14(10-12)25-6-7-26-18/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,23)(H,22,24)/b5-4+
InChIKeyMOTFGCSCCVCHND-SNAWJCMRSA-N
MW406.89 g/mol
LogP3.52
Rot. Bonds4

About N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide

N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide (PubChem CID 9428863) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
PubChem CID9428863
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC NameN'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
SMILESCCc1sc(C(=O)NNC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc1C
InChIInChI=1S/C19H19ClN2O4S/c1-3-15-11(2)8-16(27-15)19(24)22-21-17(23)5-4-12-9-13(20)18-14(10-12)25-6-7-26-18/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,23)(H,22,24)/b5-4+
InChIKeyMOTFGCSCCVCHND-SNAWJCMRSA-N
XLogP3.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide
CID 9294090
7-chloro-N'-(5-ethyl-4-methylthiophene-2-carbonyl)-1,3-benzodioxole-5-carbohydrazide
CID 9428860
N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]furan-2-carbohydrazide
CID 9428090
3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide
CID 9428053
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224860
N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 9418361
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163363
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
CID 9427484
1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea
CID 9425987
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide?
The IUPAC name of N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide (CID 9428863) is N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide is CCc1sc(C(=O)NNC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc1C.
What is the InChIKey of N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide?
The InChIKey is MOTFGCSCCVCHND-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-3-15-11(2)8-16(27-15)19(24)22-21-17(23)5-4-12-9-13(20)18-14(10-12)25-6-7-26-18/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,23)(H,22,24)/b5-4+.
What are the key properties of N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide?
N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide has a molecular weight of 406.89 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide is sourced from PubChem (CID 9428863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).